8-(cyclopentylmethyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 819218
• 分子式: C21H28F2N2O
• 平均质量: 362.4566264
• 单一同位素质量: 362.21696997
• SMILES: N1(C(=O)CC2(C1)CCN(CC1CCCC1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)CC1CCCC1
• InChI: InChI=1S/C21H28F2N2O/c22-18-6-5-17(11-19(18)23)14-25-15-21(12-20(25)26)7-9-24(10-8-21)13-16-3-1-2-4-16/h5-6,11,16H,1-4,7-10,12-15H2
• InChIKey: KSBSBPUZQGGANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopentylmethyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(cyclopentylmethyl)-2-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(cyclopentylmethyl)-2-(3,4-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.1566721
• LogD (pH = 7.4): 0.69199944
• Log P: 3.3097358
• 摩尔折射率: 98.7386 cm^3
• 极化性: 37.82506 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.24
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4